4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 819503
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)C2CN(C(=O)C2)CC(C)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-4-15-7-5-6-8-18(15)25-17-12-22(13-17)20(24)16-9-19(23)21(11-16)10-14(2)3/h5-8,14,16-17H,4,9-13H2,1-3H3
• InChIKey: RFUBQTIDVJGYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1-isobutyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3977132
• LogD (pH = 7.4): 2.3977132
• Log P: 2.3977132
• 摩尔折射率: 96.4959 cm^3
• 极化性: 37.67209 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6